About 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione
2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione (PubChem CID 3479097) has the molecular formula C28H17Cl2N3O5
and a molecular weight of 546.37 g/mol. Its IUPAC name is 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione |
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| PubChem CID | 3479097 |
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| Molecular Formula | C28H17Cl2N3O5 |
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| Molecular Weight | 546.37 g/mol |
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| Exact Mass | 545.05 |
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| IUPAC Name | 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione |
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| SMILES | O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(Cl)c1 |
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| InChI | InChI=1S/C28H17Cl2N3O5/c29-22-8-4-1-5-17(22)11-16-12-18(26(34)25(13-16)33(37)38)15-31-24-10-9-19(14-23(24)30)32-27(35)20-6-2-3-7-21(20)28(32)36/h1-10,12-15,34H,11H2/b31-15+ |
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| InChIKey | IWFOJINPPACMFS-IBBHUPRXSA-N |
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| XLogP | 6.75 |
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| TPSA | 113.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.37 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione (CID 3479097) is 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione?
The InChIKey is IWFOJINPPACMFS-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H17Cl2N3O5/c29-22-8-4-1-5-17(22)11-16-12-18(26(34)25(13-16)33(37)38)15-31-24-10-9-19(14-23(24)30)32-27(35)20-6-2-3-7-21(20)28(32)36/h1-10,12-15,34H,11H2/b31-15+.
What are the key properties of 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione?
2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione has a molecular weight of 546.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).